Pumilaisoflavone B
PubChem CID: 14035925
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Pumilaisoflavone B, CHEBI:169813, LMPK12050269, 6-[3,5-dimethoxy-4-(2-methylbut-3-en-2-yloxy)phenyl]-4-hydroxy-2-prop-1-en-2-yl-2,3-dihydrouro[3,2-g]chromen-5-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2CC3CCCC3CC21 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | C=CCOccOC))cccc6OC))))ccoccc6=O))cO)ccc6)OCC5)C=C)C)))))))))))))))))C)C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CC3OCCC3CC21 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 819.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[3,5-dimethoxy-4-(2-methylbut-3-en-2-yloxy)phenyl]-4-hydroxy-2-prop-1-en-2-yl-2,3-dihydrofuro[3,2-g]chromen-5-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H28O7 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2cc3c(cc12)CCO3 |
| Inchi Key | XUNJCHOQUWRGCB-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | pumilaisoflavone b |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, C=CC, c=O, cO, cOC, coc |
| Compound Name | Pumilaisoflavone B |
| Exact Mass | 464.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 464.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H28O7/c1-8-27(4,5)34-26-21(30-6)9-15(10-22(26)31-7)17-13-32-20-12-19-16(11-18(33-19)14(2)3)24(28)23(20)25(17)29/h8-10,12-13,18,28H,1-2,11H2,3-7H3 |
| Smiles | CC(=C)C1CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC(=C(C(=C4)OC)OC(C)(C)C=C)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Tephrosia Pumila (Plant) Rel Props:Reference:ISBN:9788172363093